Dataset statistics
| Number of variables | 13 |
|---|---|
| Number of observations | 50 |
| Missing cells | 0 |
| Missing cells (%) | 0.0% |
| Duplicate rows | 0 |
| Duplicate rows (%) | 0.0% |
| Total size in memory | 5.2 KiB |
| Average record size in memory | 106.6 B |
Variable types
| Categorical | 1 |
|---|---|
| Numeric | 12 |
Binding Energy is highly correlated with Heat of Reaction | High correlation |
Activation Energy is highly correlated with Heat of Reaction and 3 other fields | High correlation |
Heat of Reaction is highly correlated with Binding Energy and 1 other fields | High correlation |
C-F Bond Length is highly correlated with LUMO of Equilibrium Structure and 4 other fields | High correlation |
LUMO of Equilibrium Structure is highly correlated with C-F Bond Length and 3 other fields | High correlation |
HOMO of Equilibrium Structure is highly correlated with Activation Energy and 4 other fields | High correlation |
b-SOMO is highly correlated with Activation Energy and 4 other fields | High correlation |
C1-Mulliken is highly correlated with F-Mulliken | High correlation |
F-Mulliken is highly correlated with C-F Bond Length and 3 other fields | High correlation |
C1-NBO is highly correlated with F-Mulliken | High correlation |
F-NBO is highly correlated with Activation Energy and 5 other fields | High correlation |
Activation Energy is highly correlated with Heat of Reaction and 3 other fields | High correlation |
Heat of Reaction is highly correlated with Activation Energy and 1 other fields | High correlation |
C-F Bond Length is highly correlated with LUMO of Equilibrium Structure and 4 other fields | High correlation |
LUMO of Equilibrium Structure is highly correlated with C-F Bond Length and 3 other fields | High correlation |
HOMO of Equilibrium Structure is highly correlated with Activation Energy and 4 other fields | High correlation |
b-SOMO is highly correlated with Activation Energy and 4 other fields | High correlation |
F-Mulliken is highly correlated with C-F Bond Length | High correlation |
F-NBO is highly correlated with Activation Energy and 5 other fields | High correlation |
Activation Energy is highly correlated with Heat of Reaction and 1 other fields | High correlation |
Heat of Reaction is highly correlated with Activation Energy | High correlation |
C-F Bond Length is highly correlated with HOMO of Equilibrium Structure and 2 other fields | High correlation |
LUMO of Equilibrium Structure is highly correlated with HOMO of Equilibrium Structure and 2 other fields | High correlation |
HOMO of Equilibrium Structure is highly correlated with Activation Energy and 4 other fields | High correlation |
b-SOMO is highly correlated with LUMO of Equilibrium Structure and 2 other fields | High correlation |
F-Mulliken is highly correlated with C-F Bond Length and 1 other fields | High correlation |
F-NBO is highly correlated with C-F Bond Length and 4 other fields | High correlation |
function groups/parameters is highly correlated with Binding Energy and 11 other fields | High correlation |
Binding Energy is highly correlated with function groups/parameters and 8 other fields | High correlation |
Activation Energy is highly correlated with function groups/parameters and 9 other fields | High correlation |
Heat of Reaction is highly correlated with function groups/parameters and 9 other fields | High correlation |
C-F Bond Length is highly correlated with function groups/parameters and 11 other fields | High correlation |
LUMO of Equilibrium Structure is highly correlated with function groups/parameters and 9 other fields | High correlation |
HOMO of Equilibrium Structure is highly correlated with function groups/parameters and 8 other fields | High correlation |
C-F Bond Energy is highly correlated with function groups/parameters and 7 other fields | High correlation |
b-SOMO is highly correlated with function groups/parameters and 9 other fields | High correlation |
C1-Mulliken is highly correlated with function groups/parameters and 4 other fields | High correlation |
F-Mulliken is highly correlated with function groups/parameters and 10 other fields | High correlation |
C1-NBO is highly correlated with function groups/parameters and 6 other fields | High correlation |
F-NBO is highly correlated with function groups/parameters and 10 other fields | High correlation |
function groups/parameters is uniformly distributed | Uniform |
function groups/parameters has unique values | Unique |
Binding Energy has unique values | Unique |
Heat of Reaction has unique values | Unique |
C-F Bond Energy has unique values | Unique |
Reproduction
| Analysis started | 2022-04-05 07:31:06.859768 |
|---|---|
| Analysis finished | 2022-04-05 07:31:35.015521 |
| Duration | 28.16 seconds |
| Software version | pandas-profiling v3.1.0 |
| Download configuration | config.json |
| Distinct | 50 |
|---|---|
| Distinct (%) | 100.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Memory size | 528.0 B |
| 无取代 | 1 |
|---|---|
| o-Me | 1 |
| m-NMe2 | 1 |
| m-CH2OH | 1 |
| m-CH2OMe | 1 |
| Other values (45) |
Length
| Max length | 8 |
|---|---|
| Median length | 6 |
| Mean length | 5.66 |
| Min length | 3 |
Characters and Unicode
| Total characters | 0 |
|---|---|
| Distinct characters | 0 |
| Distinct categories | 0 ? |
| Distinct scripts | 0 ? |
| Distinct blocks | 0 ? |
The Unicode Standard assigns character properties to each code point, which can be used to analyse textual variables.
Unique
| Unique | 50 ? |
|---|---|
| Unique (%) | 100.0% |
Sample
| 1st row | 无取代 |
|---|---|
| 2nd row | p-F |
| 3rd row | p-COH |
| 4th row | p-COMe |
| 5th row | p-CN |
Common Values
| Value | Count | Frequency (%) |
| 无取代 | 1 | 2.0% |
| o-Me | 1 | 2.0% |
| m-NMe2 | 1 | 2.0% |
| m-CH2OH | 1 | 2.0% |
| m-CH2OMe | 1 | 2.0% |
| m-n | 1 | 2.0% |
| o-F | 1 | 2.0% |
| o-COH | 1 | 2.0% |
| o-COMe | 1 | 2.0% |
| o-CN | 1 | 2.0% |
| Other values (40) | 40 |
Length
Histogram of lengths of the category
| Value | Count | Frequency (%) |
| 无取代 | 1 | 2.0% |
| p-nh2 | 1 | 2.0% |
| m-ipr | 1 | 2.0% |
| p-coh | 1 | 2.0% |
| p-come | 1 | 2.0% |
| p-cn | 1 | 2.0% |
| p-cf3 | 1 | 2.0% |
| p-no2 | 1 | 2.0% |
| p-me | 1 | 2.0% |
| p-ipr | 1 | 2.0% |
| Other values (40) | 40 |
Most occurring characters
| Value | Count | Frequency (%) |
| No values found. | ||
Most occurring categories
| Value | Count | Frequency (%) |
| No values found. | ||
Most frequent character per category
Most occurring scripts
| Value | Count | Frequency (%) |
| No values found. | ||
Most frequent character per script
Most occurring blocks
| Value | Count | Frequency (%) |
| No values found. | ||
Most frequent character per block
| Distinct | 50 |
|---|---|
| Distinct (%) | 100.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | -21.28118037 |
| Minimum | -23.59553062 |
|---|---|
| Maximum | -19.13560369 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 50 |
| Negative (%) | 100.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | -23.59553062 |
|---|---|
| 5-th percentile | -23.33416549 |
| Q1 | -21.87107666 |
| median | -21.11685984 |
| Q3 | -20.57840606 |
| 95-th percentile | -19.99177991 |
| Maximum | -19.13560369 |
| Range | 4.459926925 |
| Interquartile range (IQR) | 1.2926706 |
Descriptive statistics
| Standard deviation | 1.039082105 |
|---|---|
| Coefficient of variation (CV) | -0.04882633797 |
| Kurtosis | -0.04731409737 |
| Mean | -21.28118037 |
| Median Absolute Deviation (MAD) | 0.6625438833 |
| Skewness | -0.5430513097 |
| Sum | -1064.059018 |
| Variance | 1.079691621 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=50)
| Value | Count | Frequency (%) |
| -20.0143687 | 1 | 2.0% |
| -20.4351769 | 1 | 2.0% |
| -23.38168149 | 1 | 2.0% |
| -20.80708326 | 1 | 2.0% |
| -20.8034688 | 1 | 2.0% |
| -20.93308726 | 1 | 2.0% |
| -20.35297309 | 1 | 2.0% |
| -21.77051819 | 1 | 2.0% |
| -19.13560369 | 1 | 2.0% |
| -21.8972752 | 1 | 2.0% |
| Other values (40) | 40 |
| Value | Count | Frequency (%) |
| -23.59553062 | 1 | |
| -23.39388655 | 1 | |
| -23.38168149 | 1 | |
| -23.27609038 | 1 | |
| -23.20621086 | 1 | |
| -23.01252363 | 1 | |
| -22.731236 | 1 | |
| -22.40995088 | 1 | |
| -21.95245843 | 1 | |
| -21.95099006 | 1 |
| Value | Count | Frequency (%) |
| -19.13560369 | 1 | |
| -19.51748118 | 1 | |
| -19.97329817 | 1 | |
| -20.0143687 | 1 | |
| -20.1088717 | 1 | |
| -20.11326428 | 1 | |
| -20.18417291 | 1 | |
| -20.35297309 | 1 | |
| -20.40505643 | 1 | |
| -20.4351769 | 1 |
| Distinct | 49 |
|---|---|
| Distinct (%) | 98.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 31.47222376 |
| Minimum | 21.83923053 |
|---|---|
| Maximum | 37.15235706 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 0 |
| Negative (%) | 0.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | 21.83923053 |
|---|---|
| 5-th percentile | 27.11938205 |
| Q1 | 30.42719748 |
| median | 31.66938176 |
| Q3 | 33.17884138 |
| 95-th percentile | 34.89008938 |
| Maximum | 37.15235706 |
| Range | 15.31312653 |
| Interquartile range (IQR) | 2.751643899 |
Descriptive statistics
| Standard deviation | 2.747875482 |
|---|---|
| Coefficient of variation (CV) | 0.08731113196 |
| Kurtosis | 2.438619804 |
| Mean | 31.47222376 |
| Median Absolute Deviation (MAD) | 1.461502166 |
| Skewness | -1.048772562 |
| Sum | 1573.611188 |
| Variance | 7.550819665 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=49)
| Value | Count | Frequency (%) |
| 32.56463145 | 2 | 4.0% |
| 32.34707373 | 1 | 2.0% |
| 31.05170484 | 1 | 2.0% |
| 31.65013603 | 1 | 2.0% |
| 31.34177134 | 1 | 2.0% |
| 31.49278162 | 1 | 2.0% |
| 30.24221694 | 1 | 2.0% |
| 28.16955141 | 1 | 2.0% |
| 24.7176189 | 1 | 2.0% |
| 27.39583158 | 1 | 2.0% |
| Other values (39) | 39 |
| Value | Count | Frequency (%) |
| 21.83923053 | 1 | |
| 24.7176189 | 1 | |
| 26.89319607 | 1 | |
| 27.39583158 | 1 | |
| 27.90108381 | 1 | |
| 28.16955141 | 1 | |
| 28.52221203 | 1 | |
| 29.05810557 | 1 | |
| 29.18423508 | 1 | |
| 29.28526419 | 1 |
| Value | Count | Frequency (%) |
| 37.15235706 | 1 | |
| 35.9609854 | 1 | |
| 35.29304493 | 1 | |
| 34.39758816 | 1 | |
| 34.22530529 | 1 | |
| 34.2055701 | 1 | |
| 34.18473677 | 1 | |
| 34.09748778 | 1 | |
| 33.99033417 | 1 | |
| 33.62467782 | 1 |
Heat of Reaction
Real number (ℝ)
HIGH CORRELATIONHIGH CORRELATIONHIGH CORRELATIONHIGH CORRELATIONUNIQUE| Distinct | 50 |
|---|---|
| Distinct (%) | 100.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | -3.500937527 |
| Minimum | -21.41377875 |
|---|---|
| Maximum | 2.338459941 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 45 |
| Negative (%) | 90.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | -21.41377875 |
|---|---|
| 5-th percentile | -8.221573269 |
| Q1 | -4.117908873 |
| median | -2.28350889 |
| Q3 | -1.459020363 |
| 95-th percentile | 0.1552029893 |
| Maximum | 2.338459941 |
| Range | 23.75223869 |
| Interquartile range (IQR) | 2.65888851 |
Descriptive statistics
| Standard deviation | 4.193380544 |
|---|---|
| Coefficient of variation (CV) | -1.197787882 |
| Kurtosis | 10.07829134 |
| Mean | -3.500937527 |
| Median Absolute Deviation (MAD) | 1.244631572 |
| Skewness | -2.818948523 |
| Sum | -175.0468763 |
| Variance | 17.58444039 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=50)
| Value | Count | Frequency (%) |
| -2.25715347 | 1 | 2.0% |
| -2.02748481 | 1 | 2.0% |
| 2.338459941 | 1 | 2.0% |
| -1.446818431 | 1 | 2.0% |
| -1.395299861 | 1 | 2.0% |
| -4.040267061 | 1 | 2.0% |
| -8.95519521 | 1 | 2.0% |
| -4.81425672 | 1 | 2.0% |
| -19.79982303 | 1 | 2.0% |
| -6.68862909 | 1 | 2.0% |
| Other values (40) | 40 |
| Value | Count | Frequency (%) |
| -21.41377875 | 1 | |
| -19.79982303 | 1 | |
| -8.95519521 | 1 | |
| -7.32492423 | 1 | |
| -7.14859392 | 1 | |
| -6.68862909 | 1 | |
| -6.57316725 | 1 | |
| -5.96699259 | 1 | |
| -5.22151071 | 1 | |
| -5.09914626 | 1 |
| Value | Count | Frequency (%) |
| 2.338459941 | 1 | |
| 1.806745617 | 1 | |
| 0.175909878 | 1 | |
| 0.1298945699 | 1 | |
| 0.022163653 | 1 | |
| -0.7110504063 | 1 | |
| -0.7193649137 | 1 | |
| -0.9851091236 | 1 | |
| -1.09625997 | 1 | |
| -1.255810663 | 1 |
| Distinct | 47 |
|---|---|
| Distinct (%) | 94.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 1.342047 |
| Minimum | 1.3264 |
|---|---|
| Maximum | 1.35283 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 0 |
| Negative (%) | 0.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | 1.3264 |
|---|---|
| 5-th percentile | 1.33473 |
| Q1 | 1.3394825 |
| median | 1.34316 |
| Q3 | 1.3441625 |
| 95-th percentile | 1.349543 |
| Maximum | 1.35283 |
| Range | 0.02643 |
| Interquartile range (IQR) | 0.00468 |
Descriptive statistics
| Standard deviation | 0.004782290993 |
|---|---|
| Coefficient of variation (CV) | 0.003563430337 |
| Kurtosis | 1.455709155 |
| Mean | 1.342047 |
| Median Absolute Deviation (MAD) | 0.002385 |
| Skewness | -0.6115242447 |
| Sum | 67.10235 |
| Variance | 2.287030714 × 10-5 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=47)
| Value | Count | Frequency (%) |
| 1.34341 | 2 | 4.0% |
| 1.34376 | 2 | 4.0% |
| 1.34355 | 2 | 4.0% |
| 1.34957 | 1 | 2.0% |
| 1.34349 | 1 | 2.0% |
| 1.33901 | 1 | 2.0% |
| 1.33722 | 1 | 2.0% |
| 1.34199 | 1 | 2.0% |
| 1.34461 | 1 | 2.0% |
| 1.33282 | 1 | 2.0% |
| Other values (37) | 37 |
| Value | Count | Frequency (%) |
| 1.3264 | 1 | |
| 1.33282 | 1 | |
| 1.33455 | 1 | |
| 1.33495 | 1 | |
| 1.33497 | 1 | |
| 1.33648 | 1 | |
| 1.33706 | 1 | |
| 1.33722 | 1 | |
| 1.33765 | 1 | |
| 1.33776 | 1 |
| Value | Count | Frequency (%) |
| 1.35283 | 1 | |
| 1.34965 | 1 | |
| 1.34957 | 1 | |
| 1.34951 | 1 | |
| 1.34812 | 1 | |
| 1.34728 | 1 | |
| 1.3469 | 1 | |
| 1.34686 | 1 | |
| 1.34542 | 1 | |
| 1.3453 | 1 |
LUMO of Equilibrium Structure
Real number (ℝ)
HIGH CORRELATIONHIGH CORRELATIONHIGH CORRELATIONHIGH CORRELATION| Distinct | 48 |
|---|---|
| Distinct (%) | 96.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 0.0328868 |
| Minimum | -0.03553 |
|---|---|
| Maximum | 0.06306 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 9 |
| Negative (%) | 18.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | -0.03553 |
|---|---|
| 5-th percentile | -0.0212785 |
| Q1 | 0.0138275 |
| median | 0.04838 |
| Q3 | 0.053715 |
| 95-th percentile | 0.0595835 |
| Maximum | 0.06306 |
| Range | 0.09859 |
| Interquartile range (IQR) | 0.0398875 |
Descriptive statistics
| Standard deviation | 0.02742479166 |
|---|---|
| Coefficient of variation (CV) | 0.8339148735 |
| Kurtosis | -0.1104276788 |
| Mean | 0.0328868 |
| Median Absolute Deviation (MAD) | 0.00911 |
| Skewness | -1.021851985 |
| Sum | 1.64434 |
| Variance | 0.0007521191977 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=48)
| Value | Count | Frequency (%) |
| 0.05125 | 2 | 4.0% |
| 0.05019 | 2 | 4.0% |
| 0.04913 | 1 | 2.0% |
| 0.05372 | 1 | 2.0% |
| 0.0537 | 1 | 2.0% |
| 0.02698 | 1 | 2.0% |
| 0.04333 | 1 | 2.0% |
| -0.00934 | 1 | 2.0% |
| 0.00045 | 1 | 2.0% |
| 0.00039 | 1 | 2.0% |
| Other values (38) | 38 |
| Value | Count | Frequency (%) |
| -0.03553 | 1 | |
| -0.03099 | 1 | |
| -0.03049 | 1 | |
| -0.01002 | 1 | |
| -0.00934 | 1 | |
| -0.00264 | 1 | |
| -0.00129 | 1 | |
| -0.00084 | 1 | |
| -0.00036 | 1 | |
| 0.00039 | 1 |
| Value | Count | Frequency (%) |
| 0.06306 | 1 | |
| 0.06049 | 1 | |
| 0.06011 | 1 | |
| 0.05894 | 1 | |
| 0.05675 | 1 | |
| 0.05562 | 1 | |
| 0.05467 | 1 | |
| 0.0544 | 1 | |
| 0.05436 | 1 | |
| 0.05424 | 1 |
HOMO of Equilibrium Structure
Real number (ℝ)
HIGH CORRELATIONHIGH CORRELATIONHIGH CORRELATIONHIGH CORRELATION| Distinct | 48 |
|---|---|
| Distinct (%) | 96.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | -0.3234012 |
| Minimum | -0.36007 |
|---|---|
| Maximum | -0.2683 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 50 |
| Negative (%) | 100.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | -0.36007 |
|---|---|
| 5-th percentile | -0.356503 |
| Q1 | -0.344705 |
| median | -0.32234 |
| Q3 | -0.3099375 |
| 95-th percentile | -0.2832975 |
| Maximum | -0.2683 |
| Range | 0.09177 |
| Interquartile range (IQR) | 0.0347675 |
Descriptive statistics
| Standard deviation | 0.02314947089 |
|---|---|
| Coefficient of variation (CV) | -0.07158127704 |
| Kurtosis | -0.4134015663 |
| Mean | -0.3234012 |
| Median Absolute Deviation (MAD) | 0.0181 |
| Skewness | 0.4258604206 |
| Sum | -16.17006 |
| Variance | 0.0005358980026 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=48)
| Value | Count | Frequency (%) |
| -0.31824 | 2 | 4.0% |
| -0.31977 | 2 | 4.0% |
| -0.33067 | 1 | 2.0% |
| -0.32253 | 1 | 2.0% |
| -0.32215 | 1 | 2.0% |
| -0.34535 | 1 | 2.0% |
| -0.33539 | 1 | 2.0% |
| -0.34508 | 1 | 2.0% |
| -0.34156 | 1 | 2.0% |
| -0.35058 | 1 | 2.0% |
| Other values (38) | 38 |
| Value | Count | Frequency (%) |
| -0.36007 | 1 | |
| -0.35748 | 1 | |
| -0.35671 | 1 | |
| -0.35625 | 1 | |
| -0.35163 | 1 | |
| -0.35131 | 1 | |
| -0.35058 | 1 | |
| -0.34882 | 1 | |
| -0.34835 | 1 | |
| -0.34663 | 1 |
| Value | Count | Frequency (%) |
| -0.2683 | 1 | |
| -0.27358 | 1 | |
| -0.28305 | 1 | |
| -0.2836 | 1 | |
| -0.28796 | 1 | |
| -0.28926 | 1 | |
| -0.29629 | 1 | |
| -0.29897 | 1 | |
| -0.30023 | 1 | |
| -0.30347 | 1 |
| Distinct | 50 |
|---|---|
| Distinct (%) | 100.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 126.7331188 |
| Minimum | 121.9791589 |
|---|---|
| Maximum | 131.285151 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 0 |
| Negative (%) | 0.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | 121.9791589 |
|---|---|
| 5-th percentile | 124.5152405 |
| Q1 | 126.4301171 |
| median | 126.8505033 |
| Q3 | 127.0312199 |
| 95-th percentile | 128.8823992 |
| Maximum | 131.285151 |
| Range | 9.30599214 |
| Interquartile range (IQR) | 0.6011028575 |
Descriptive statistics
| Standard deviation | 1.374820862 |
|---|---|
| Coefficient of variation (CV) | 0.01084815773 |
| Kurtosis | 5.606771454 |
| Mean | 126.7331188 |
| Median Absolute Deviation (MAD) | 0.1917106 |
| Skewness | -0.3015239137 |
| Sum | 6336.655938 |
| Variance | 1.890132403 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=50)
| Value | Count | Frequency (%) |
| 126.8325722 | 1 | 2.0% |
| 127.2144748 | 1 | 2.0% |
| 127.1407863 | 1 | 2.0% |
| 127.0450283 | 1 | 2.0% |
| 127.034141 | 1 | 2.0% |
| 125.9740444 | 1 | 2.0% |
| 127.2395752 | 1 | 2.0% |
| 125.5402781 | 1 | 2.0% |
| 123.6765734 | 1 | 2.0% |
| 126.1119397 | 1 | 2.0% |
| Other values (40) | 40 |
| Value | Count | Frequency (%) |
| 121.9791589 | 1 | |
| 123.117462 | 1 | |
| 123.6765734 | 1 | |
| 125.5402781 | 1 | |
| 125.8508956 | 1 | |
| 125.9740444 | 1 | |
| 125.9971054 | 1 | |
| 126.1119397 | 1 | |
| 126.1591598 | 1 | |
| 126.1680705 | 1 |
| Value | Count | Frequency (%) |
| 131.285151 | 1 | |
| 130.0294847 | 1 | |
| 128.984053 | 1 | |
| 128.7581557 | 1 | |
| 127.2395752 | 1 | |
| 127.2144748 | 1 | |
| 127.1407863 | 1 | |
| 127.0701475 | 1 | |
| 127.0546417 | 1 | |
| 127.0450283 | 1 |
| Distinct | 48 |
|---|---|
| Distinct (%) | 96.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | -0.3223772 |
| Minimum | -0.36359 |
|---|---|
| Maximum | -0.26981 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 50 |
| Negative (%) | 100.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | -0.36359 |
|---|---|
| 5-th percentile | -0.354135 |
| Q1 | -0.336285 |
| median | -0.3252 |
| Q3 | -0.30945 |
| 95-th percentile | -0.2791465 |
| Maximum | -0.26981 |
| Range | 0.09378 |
| Interquartile range (IQR) | 0.026835 |
Descriptive statistics
| Standard deviation | 0.02206887189 |
|---|---|
| Coefficient of variation (CV) | -0.0684566771 |
| Kurtosis | 0.1388779968 |
| Mean | -0.3223772 |
| Median Absolute Deviation (MAD) | 0.01331 |
| Skewness | 0.5424662479 |
| Sum | -16.11886 |
| Variance | 0.0004870351063 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=48)
| Value | Count | Frequency (%) |
| -0.32557 | 2 | 4.0% |
| -0.32615 | 2 | 4.0% |
| -0.32826 | 1 | 2.0% |
| -0.32235 | 1 | 2.0% |
| -0.32268 | 1 | 2.0% |
| -0.32824 | 1 | 2.0% |
| -0.3366 | 1 | 2.0% |
| -0.34098 | 1 | 2.0% |
| -0.33052 | 1 | 2.0% |
| -0.3549 | 1 | 2.0% |
| Other values (38) | 38 |
| Value | Count | Frequency (%) |
| -0.36359 | 1 | |
| -0.35608 | 1 | |
| -0.3549 | 1 | |
| -0.3532 | 1 | |
| -0.35193 | 1 | |
| -0.35127 | 1 | |
| -0.35032 | 1 | |
| -0.34672 | 1 | |
| -0.34466 | 1 | |
| -0.34098 | 1 |
| Value | Count | Frequency (%) |
| -0.26981 | 1 | |
| -0.27187 | 1 | |
| -0.27385 | 1 | |
| -0.28562 | 1 | |
| -0.28837 | 1 | |
| -0.28869 | 1 | |
| -0.29863 | 1 | |
| -0.29968 | 1 | |
| -0.30437 | 1 | |
| -0.30495 | 1 |
| Distinct | 47 |
|---|---|
| Distinct (%) | 94.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 0.35264192 |
| Minimum | 0.209498 |
|---|---|
| Maximum | 0.446028 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 0 |
| Negative (%) | 0.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | 0.209498 |
|---|---|
| 5-th percentile | 0.3092469 |
| Q1 | 0.32318775 |
| median | 0.346 |
| Q3 | 0.3865 |
| 95-th percentile | 0.40575 |
| Maximum | 0.446028 |
| Range | 0.23653 |
| Interquartile range (IQR) | 0.06331225 |
Descriptive statistics
| Standard deviation | 0.03985685454 |
|---|---|
| Coefficient of variation (CV) | 0.1130235865 |
| Kurtosis | 2.099268593 |
| Mean | 0.35264192 |
| Median Absolute Deviation (MAD) | 0.0286325 |
| Skewness | -0.5263561256 |
| Sum | 17.632096 |
| Variance | 0.001588568854 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=47)
| Value | Count | Frequency (%) |
| 0.388 | 3 | 6.0% |
| 0.389 | 2 | 4.0% |
| 0.339 | 1 | 2.0% |
| 0.332337 | 1 | 2.0% |
| 0.209498 | 1 | 2.0% |
| 0.324 | 1 | 2.0% |
| 0.352 | 1 | 2.0% |
| 0.341 | 1 | 2.0% |
| 0.387 | 1 | 2.0% |
| 0.379 | 1 | 2.0% |
| Other values (37) | 37 |
| Value | Count | Frequency (%) |
| 0.209498 | 1 | |
| 0.308166 | 1 | |
| 0.308508 | 1 | |
| 0.31015 | 1 | |
| 0.315687 | 1 | |
| 0.316735 | 1 | |
| 0.318111 | 1 | |
| 0.318574 | 1 | |
| 0.318906 | 1 | |
| 0.320722 | 1 |
| Value | Count | Frequency (%) |
| 0.446028 | 1 | 2.0% |
| 0.417 | 1 | 2.0% |
| 0.408 | 1 | 2.0% |
| 0.403 | 1 | 2.0% |
| 0.402772 | 1 | 2.0% |
| 0.395 | 1 | 2.0% |
| 0.39 | 1 | 2.0% |
| 0.389 | 2 | |
| 0.388 | 3 | |
| 0.387 | 1 | 2.0% |
| Distinct | 40 |
|---|---|
| Distinct (%) | 80.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | -0.27952412 |
| Minimum | -0.315 |
|---|---|
| Maximum | -0.233227 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 50 |
| Negative (%) | 100.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | -0.315 |
|---|---|
| 5-th percentile | -0.31065 |
| Q1 | -0.30575 |
| median | -0.288 |
| Q3 | -0.2581355 |
| 95-th percentile | -0.24222735 |
| Maximum | -0.233227 |
| Range | 0.081773 |
| Interquartile range (IQR) | 0.0476145 |
Descriptive statistics
| Standard deviation | 0.02549751219 |
|---|---|
| Coefficient of variation (CV) | -0.09121757433 |
| Kurtosis | -1.527206341 |
| Mean | -0.27952412 |
| Median Absolute Deviation (MAD) | 0.0215485 |
| Skewness | 0.1847199274 |
| Sum | -13.976206 |
| Variance | 0.000650123128 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=40)
| Value | Count | Frequency (%) |
| -0.306 | 7 | 14.0% |
| -0.305 | 2 | 4.0% |
| -0.292 | 2 | 4.0% |
| -0.295 | 2 | 4.0% |
| -0.309 | 2 | 4.0% |
| -0.244704 | 1 | 2.0% |
| -0.289 | 1 | 2.0% |
| -0.291 | 1 | 2.0% |
| -0.271 | 1 | 2.0% |
| -0.28 | 1 | 2.0% |
| Other values (30) | 30 |
| Value | Count | Frequency (%) |
| -0.315 | 1 | 2.0% |
| -0.314 | 1 | 2.0% |
| -0.312 | 1 | 2.0% |
| -0.309 | 2 | 4.0% |
| -0.307 | 1 | 2.0% |
| -0.306 | 7 | |
| -0.305 | 2 | 4.0% |
| -0.303 | 1 | 2.0% |
| -0.302 | 1 | 2.0% |
| -0.3 | 1 | 2.0% |
| Value | Count | Frequency (%) |
| -0.233227 | 1 | |
| -0.236203 | 1 | |
| -0.241884 | 1 | |
| -0.242647 | 1 | |
| -0.244704 | 1 | |
| -0.24801 | 1 | |
| -0.249274 | 1 | |
| -0.250507 | 1 | |
| -0.252091 | 1 | |
| -0.252114 | 1 |
| Distinct | 47 |
|---|---|
| Distinct (%) | 94.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 0.4326192 |
| Minimum | 0.366 |
|---|---|
| Maximum | 0.63947 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 0 |
| Negative (%) | 0.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | 0.366 |
|---|---|
| 5-th percentile | 0.3796 |
| Q1 | 0.42025 |
| median | 0.431925 |
| Q3 | 0.4516325 |
| 95-th percentile | 0.4645915 |
| Maximum | 0.63947 |
| Range | 0.27347 |
| Interquartile range (IQR) | 0.0313825 |
Descriptive statistics
| Standard deviation | 0.03990044196 |
|---|---|
| Coefficient of variation (CV) | 0.09222993793 |
| Kurtosis | 14.16423937 |
| Mean | 0.4326192 |
| Median Absolute Deviation (MAD) | 0.01684 |
| Skewness | 2.643808834 |
| Sum | 21.63096 |
| Variance | 0.001592045269 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=47)
| Value | Count | Frequency (%) |
| 0.427 | 2 | 4.0% |
| 0.421 | 2 | 4.0% |
| 0.422 | 2 | 4.0% |
| 0.428 | 1 | 2.0% |
| 0.43809 | 1 | 2.0% |
| 0.38519 | 1 | 2.0% |
| 0.366 | 1 | 2.0% |
| 0.466 | 1 | 2.0% |
| 0.457 | 1 | 2.0% |
| 0.481 | 1 | 2.0% |
| Other values (37) | 37 |
| Value | Count | Frequency (%) |
| 0.366 | 1 | |
| 0.375 | 1 | |
| 0.376 | 1 | |
| 0.384 | 1 | |
| 0.38519 | 1 | |
| 0.386 | 1 | |
| 0.387 | 1 | |
| 0.393 | 1 | |
| 0.396 | 1 | |
| 0.402 | 1 |
| Value | Count | Frequency (%) |
| 0.63947 | 1 | |
| 0.481 | 1 | |
| 0.466 | 1 | |
| 0.46287 | 1 | |
| 0.459 | 1 | |
| 0.458 | 1 | |
| 0.457 | 1 | |
| 0.45491 | 1 | |
| 0.45457 | 1 | |
| 0.454 | 1 |
| Distinct | 40 |
|---|---|
| Distinct (%) | 80.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | -0.36571 |
| Minimum | -0.382 |
|---|---|
| Maximum | -0.333 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Negative | 50 |
| Negative (%) | 100.0% |
| Memory size | 528.0 B |
Quantile statistics
| Minimum | -0.382 |
|---|---|
| 5-th percentile | -0.376 |
| Q1 | -0.371 |
| median | -0.36802 |
| Q3 | -0.361 |
| 95-th percentile | -0.353 |
| Maximum | -0.333 |
| Range | 0.049 |
| Interquartile range (IQR) | 0.01 |
Descriptive statistics
| Standard deviation | 0.008701550648 |
|---|---|
| Coefficient of variation (CV) | -0.02379358138 |
| Kurtosis | 2.891285917 |
| Mean | -0.36571 |
| Median Absolute Deviation (MAD) | 0.00498 |
| Skewness | 1.268249994 |
| Sum | -18.2855 |
| Variance | 7.571698367 × 10-5 |
| Monotonicity | Not monotonic |
Histogram with fixed size bins (bins=40)
| Value | Count | Frequency (%) |
| -0.371 | 4 | 8.0% |
| -0.373 | 3 | 6.0% |
| -0.376 | 3 | 6.0% |
| -0.361 | 2 | 4.0% |
| -0.37 | 2 | 4.0% |
| -0.353 | 2 | 4.0% |
| -0.369 | 1 | 2.0% |
| -0.36095 | 1 | 2.0% |
| -0.362 | 1 | 2.0% |
| -0.364 | 1 | 2.0% |
| Other values (30) | 30 |
| Value | Count | Frequency (%) |
| -0.382 | 1 | 2.0% |
| -0.376 | 3 | |
| -0.375 | 1 | 2.0% |
| -0.374 | 1 | 2.0% |
| -0.37344 | 1 | 2.0% |
| -0.373 | 3 | |
| -0.372 | 1 | 2.0% |
| -0.37113 | 1 | 2.0% |
| -0.371 | 4 | |
| -0.37071 | 1 | 2.0% |
| Value | Count | Frequency (%) |
| -0.333 | 1 | |
| -0.347 | 1 | |
| -0.353 | 2 | |
| -0.354 | 1 | |
| -0.35527 | 1 | |
| -0.356 | 1 | |
| -0.35623 | 1 | |
| -0.35758 | 1 | |
| -0.36 | 1 | |
| -0.36039 | 1 |
Spearman's ρ
The Spearman's rank correlation coefficient (ρ) is a measure of monotonic correlation between two variables, and is therefore better in catching nonlinear monotonic correlations than Pearson's r. It's value lies between -1 and +1, -1 indicating total negative monotonic correlation, 0 indicating no monotonic correlation and 1 indicating total positive monotonic correlation.To calculate ρ for two variables X and Y, one divides the covariance of the rank variables of X and Y by the product of their standard deviations.
Pearson's r
The Pearson's correlation coefficient (r) is a measure of linear correlation between two variables. It's value lies between -1 and +1, -1 indicating total negative linear correlation, 0 indicating no linear correlation and 1 indicating total positive linear correlation. Furthermore, r is invariant under separate changes in location and scale of the two variables, implying that for a linear function the angle to the x-axis does not affect r.To calculate r for two variables X and Y, one divides the covariance of X and Y by the product of their standard deviations.
Kendall's τ
Similarly to Spearman's rank correlation coefficient, the Kendall rank correlation coefficient (τ) measures ordinal association between two variables. It's value lies between -1 and +1, -1 indicating total negative correlation, 0 indicating no correlation and 1 indicating total positive correlation.To calculate τ for two variables X and Y, one determines the number of concordant and discordant pairs of observations. τ is given by the number of concordant pairs minus the discordant pairs divided by the total number of pairs.
Phik (φk)
Phik (φk) is a new and practical correlation coefficient that works consistently between categorical, ordinal and interval variables, captures non-linear dependency and reverts to the Pearson correlation coefficient in case of a bivariate normal input distribution. There is extensive documentation available here. A simple visualization of nullity by column.
Nullity matrix is a data-dense display which lets you quickly visually pick out patterns in data completion.
First rows
| function groups/parameters | Binding Energy | Activation Energy | Heat of Reaction | C-F Bond Length | LUMO of Equilibrium Structure | HOMO of Equilibrium Structure | C-F Bond Energy | b-SOMO | C1-Mulliken | F-Mulliken | C1-NBO | F-NBO | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 无取代 | -20.014369 | 32.347074 | -2.257153 | 1.34299 | 0.04913 | -0.33067 | 126.832572 | -0.32826 | 0.390 | -0.305 | 0.427 | -0.369 |
| 1 | p-F | -20.108872 | 32.188125 | -4.040537 | 1.34263 | 0.03662 | -0.32980 | 128.984053 | -0.33784 | 0.388 | -0.303 | 0.411 | -0.367 |
| 2 | p-COH | -21.079630 | 32.784260 | -1.914533 | 1.34376 | 0.05125 | -0.31824 | 127.039399 | -0.32557 | 0.388 | -0.306 | 0.421 | -0.371 |
| 3 | p-COMe | -21.188189 | 32.564631 | -1.865587 | 1.34355 | 0.05019 | -0.31977 | 127.014927 | -0.32615 | 0.389 | -0.306 | 0.422 | -0.370 |
| 4 | p-CN | -21.709650 | 29.184235 | -2.956827 | 1.33648 | 0.00701 | -0.34663 | 126.735685 | -0.35193 | 0.408 | -0.290 | 0.454 | -0.356 |
| 5 | p-CF3 | -21.395895 | 30.172563 | -2.899724 | 1.33869 | 0.02973 | -0.35163 | 126.827929 | -0.34672 | 0.403 | -0.295 | 0.447 | -0.360 |
| 6 | p-NO2 | -22.731236 | 29.058106 | -2.309864 | 1.33497 | -0.03099 | -0.36007 | 126.887542 | -0.35608 | 0.417 | -0.287 | 0.459 | -0.354 |
| 7 | p-Me | -20.841176 | 33.337096 | -2.026857 | 1.34402 | 0.05022 | -0.31879 | 126.958451 | -0.32672 | 0.384 | -0.306 | 0.419 | -0.371 |
| 8 | p-iPr | -21.792481 | 33.990334 | -1.096260 | 1.34380 | 0.05007 | -0.31884 | 127.006769 | -0.32625 | 0.385 | -0.306 | 0.420 | -0.371 |
| 9 | p-OH | -20.743912 | 34.205570 | -2.921059 | 1.34530 | 0.04600 | -0.30347 | 126.728782 | -0.31110 | 0.380 | -0.309 | 0.393 | -0.373 |
Last rows
| function groups/parameters | Binding Energy | Activation Energy | Heat of Reaction | C-F Bond Length | LUMO of Equilibrium Structure | HOMO of Equilibrium Structure | C-F Bond Energy | b-SOMO | C1-Mulliken | F-Mulliken | C1-NBO | F-NBO | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 40 | o-OMe | -20.113264 | 31.019074 | -7.324924 | 1.33987 | 0.05675 | -0.30501 | 125.997105 | -0.30749 | 0.343000 | -0.292000 | 0.38700 | -0.36100 |
| 41 | o-NH2 | -20.448982 | 30.933105 | -5.099146 | 1.35283 | 0.06011 | -0.28796 | 126.836714 | -0.28869 | 0.338000 | -0.315000 | 0.37600 | -0.38200 |
| 42 | o-NMe2 | -20.697476 | 31.349145 | -4.839985 | 1.34812 | 0.05894 | -0.28360 | 123.117462 | -0.27385 | 0.350000 | -0.300000 | 0.40200 | -0.37200 |
| 43 | o-CH2OH | -20.405056 | 26.893196 | -5.221511 | 1.34965 | 0.05562 | -0.32179 | 127.022457 | -0.32480 | 0.348000 | -0.307000 | 0.42600 | -0.37600 |
| 44 | o-CH2OMe | -20.459650 | 28.522212 | -5.966993 | 1.34951 | 0.05440 | -0.32268 | 126.964098 | -0.32579 | 0.349000 | -0.306000 | 0.42700 | -0.37400 |
| 45 | o-n | -21.464199 | 30.371704 | 1.806746 | 1.33455 | 0.02777 | -0.34622 | 126.289613 | -0.30437 | 0.446028 | -0.252114 | 0.63947 | -0.36186 |
| 46 | nap-1 | -23.206211 | 32.735779 | -0.985109 | 1.34421 | 0.01493 | -0.29629 | 126.726554 | -0.29968 | 0.308166 | -0.262544 | 0.45457 | -0.36840 |
| 47 | nap-2 | -23.012524 | 34.225305 | 0.022164 | 1.34260 | 0.01346 | -0.29897 | 126.794608 | -0.29863 | 0.321520 | -0.258542 | 0.43112 | -0.36825 |
| 48 | nap-N-1 | -23.276090 | 32.007691 | -1.703050 | 1.34333 | -0.00036 | -0.31347 | 126.257798 | -0.31930 | 0.308508 | -0.261381 | 0.45491 | -0.36565 |
| 49 | nap-N-2 | -23.595531 | 34.184737 | 0.175910 | 1.34126 | -0.00084 | -0.31741 | 126.745926 | -0.31854 | 0.321742 | -0.252091 | 0.43336 | -0.36539 |